PubChemLite - 303104-39-4 (C28H23Cl2N3O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C(=CC(=C6)Cl)Cl

InChI

InChI=1S/C28H23Cl2N3O/c1-32(2)22-11-9-18(10-12-22)28-33-26(23-14-21(29)15-24(30)27(23)34-28)16-25(31-33)20-8-7-17-5-3-4-6-19(17)13-20/h3-15,26,28H,16H2,1-2H3

InChIKey

MGJJXFGSBNOHAP-UHFFFAOYSA-N

Compound name

4-(7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.12911	220.5
[M+Na]+	510.11105	230.2
[M-H]-	486.11455	230.5
[M+NH4]+	505.15565	229.9
[M+K]+	526.08499	222.4
[M+H-H2O]+	470.11909	208.2
[M+HCOO]-	532.12003	225.9
[M+CH3COO]-	546.13568	228.1
[M+Na-2H]-	508.09650	219.7
[M]+	487.12128	225.5
[M]-	487.12238	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.12911

220.5

[M+Na]+

510.11105

230.2

[M-H]-

486.11455

230.5

[M+NH4]+

505.15565

229.9

[M+K]+

526.08499

222.4

[M+H-H2O]+

470.11909

208.2

[M+HCOO]-

532.12003

225.9

[M+CH3COO]-

546.13568

228.1

[M+Na-2H]-

508.09650

219.7

[M]+

487.12128

225.5

[M]-

487.12238

225.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

303104-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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